# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:49:07 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 MGR  MGR  N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium  ligand  50  25  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MGR
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MGR  C1    C  C     0   0.196  -0.0164   0.7333  -0.0936
 MGR  C2    C  CR6   0  -0.027  -0.0491   2.1936  -0.2008
 MGR  C3    C  CR16  0  -0.274   0.7347   2.9831   0.6483
 MGR  C4    C  CR16  0  -0.237   0.6950   4.3639   0.5545
 MGR  C5    C  CR16  0  -0.245  -0.1074   4.9733  -0.4025
 MGR  C6    C  CR16  0  -0.238  -0.8801   4.1988  -1.2596
 MGR  C7    C  CR16  0  -0.274  -0.8619   2.8182  -1.1530
 MGR  C8    C  CR6   0   0.005   1.2390   0.0866   0.0413
 MGR  C9    C  CR16  0  -0.254   2.4239   0.6640  -0.4786
 MGR  C10   C  CR16  0  -0.333   3.6363   0.0447  -0.3794
 MGR  C11   C  CR6   0   0.426   3.7685  -1.2021   0.2922
 MGR  C12   C  CR16  0  -0.332   2.5906  -1.7691   0.8519
 MGR  C13   C  CR16  0  -0.276   1.3807  -1.1511   0.7164
 MGR  C14   C  CR6   0   0.006  -1.2392   0.0154  -0.1269
 MGR  C15   C  CR16  0  -0.254  -2.4516   0.6045   0.3098
 MGR  C16   C  CR16  0  -0.333  -3.6303  -0.0841   0.3156
 MGR  C17   C  CR6   0   0.427  -3.6974  -1.4241  -0.1559
 MGR  C18   C  CR16  0  -0.332  -2.4938  -2.0064  -0.6402
 MGR  C19   C  CR16  0  -0.276  -1.3176  -1.3139  -0.6107
 MGR  C22   C  CH3   0  -0.549   6.1499  -1.1968  -0.1455
 MGR  C23   C  CH3   0  -0.549   5.0634  -3.1012   1.0573
 MGR  C24   C  CH3   0  -0.549  -6.0740  -1.4811   0.3087
 MGR  C25   C  CH3   0  -0.548  -4.8879  -3.4856  -0.6012
 MGR  N2    N  NT    0  -0.479   4.9546  -1.8110   0.4016
 MGR  N3    N  N     1  -0.478  -4.8485  -2.1061  -0.1531
 MGR  H31   H  HCR6  0   0.274   1.3513   2.5108   1.4024
 MGR  H41   H  HCR6  0   0.269   1.2890   4.9659   1.2289
 MGR  H51   H  HCR6  0   0.271  -0.1300   6.0523  -0.4819
 MGR  H61   H  HCR6  0   0.269  -1.4943   4.6723  -2.0138
 MGR  H71   H  HCR6  0   0.274  -1.4518   2.2163  -1.8323
 MGR  H91   H  HCR6  0   0.279   2.3681   1.5974  -1.0228
 MGR  H101  H  HCR6  0   0.289   4.4941   0.5167  -0.8349
 MGR  H121  H  HCR6  0   0.288   2.6393  -2.6867   1.4196
 MGR  H131  H  HCR6  0   0.287   0.5209  -1.5952   1.2002
 MGR  H151  H  HCR6  0   0.278  -2.4438   1.6112   0.7058
 MGR  H161  H  HCR6  0   0.289  -4.5122   0.4059   0.7004
 MGR  H181  H  HCR6  0   0.288  -2.4977  -2.9994  -1.0652
 MGR  H191  H  HCR6  0   0.287  -0.4366  -1.7785  -1.0333
 MGR  H221  H  HCH3  0   0.271   7.0096  -1.8141   0.0917
 MGR  H222  H  HCH3  0   0.256   6.0922  -1.1012  -1.2315
 MGR  H223  H  HCH3  0   0.257   6.3207  -0.2068   0.2794
 MGR  H231  H  HCH3  0   0.271   6.0905  -3.4458   0.9990
 MGR  H232  H  HCH3  0   0.256   4.7876  -3.0416   2.1116
 MGR  H233  H  HCH3  0   0.257   4.4307  -3.8486   0.5766
 MGR  H241  H  HCH3  0   0.257  -6.3192  -0.5952  -0.2792
 MGR  H242  H  HCH3  0   0.272  -6.8931  -2.1849   0.2075
 MGR  H243  H  HCH3  0   0.256  -6.0070  -1.1907   1.3587
 MGR  H251  H  HCH3  0   0.257  -4.2023  -4.1111  -0.0279
 MGR  H252  H  HCH3  0   0.271  -5.8906  -3.8767  -0.4640
 MGR  H253  H  HCH3  0   0.256  -4.6337  -3.5737  -1.6590

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 MGR  C1   C2    single    1.465  0.020  1.465
 MGR  C1   C8    single    1.419  0.020  1.419
 MGR  C1   C14   double    1.418  0.020  1.418
 MGR  C2   C3    aromatic  1.399  0.020  1.399
 MGR  C2   C7    aromatic  1.399  0.020  1.399
 MGR  C3   C4    aromatic  1.385  0.020  1.385
 MGR  C3   H31   single    0.930  0.020  1.080
 MGR  C4   C5    aromatic  1.390  0.020  1.390
 MGR  C4   H41   single    0.930  0.020  1.080
 MGR  C5   C6    aromatic  1.390  0.020  1.390
 MGR  C5   H51   single    0.930  0.020  1.080
 MGR  C6   C7    aromatic  1.385  0.020  1.385
 MGR  C6   H61   single    0.930  0.020  1.080
 MGR  C7   H71   single    0.930  0.020  1.080
 MGR  C8   C9    aromatic  1.417  0.020  1.417
 MGR  C8   C13   aromatic  1.417  0.020  1.417
 MGR  C9   C10   aromatic  1.365  0.020  1.365
 MGR  C9   H91   single    0.930  0.020  1.080
 MGR  C10  C11   aromatic  1.422  0.020  1.422
 MGR  C10  H101  single    0.930  0.020  1.080
 MGR  C11  C12   aromatic  1.422  0.020  1.422
 MGR  C11  N2    single    1.338  0.020  1.338
 MGR  C12  C13   aromatic  1.365  0.020  1.365
 MGR  C12  H121  single    0.930  0.020  1.080
 MGR  C13  H131  single    0.930  0.020  1.080
 MGR  C14  C15   single    1.417  0.020  1.417
 MGR  C14  C19   single    1.417  0.020  1.417
 MGR  C15  C16   double    1.365  0.020  1.365
 MGR  C15  H151  single    0.930  0.020  1.080
 MGR  C16  C17   single    1.422  0.020  1.422
 MGR  C16  H161  single    0.930  0.020  1.080
 MGR  C17  C18   single    1.422  0.020  1.422
 MGR  C17  N3    double    1.338  0.020  1.338
 MGR  C18  C19   double    1.365  0.020  1.365
 MGR  C18  H181  single    0.930  0.020  1.080
 MGR  C19  H191  single    0.930  0.020  1.080
 MGR  C22  N2    single    1.451  0.020  1.451
 MGR  C22  H221  single    0.970  0.020  1.090
 MGR  C22  H222  single    0.970  0.020  1.090
 MGR  C22  H223  single    0.970  0.020  1.090
 MGR  C23  N2    single    1.451  0.020  1.451
 MGR  C23  H231  single    0.970  0.020  1.090
 MGR  C23  H232  single    0.970  0.020  1.090
 MGR  C23  H233  single    0.970  0.020  1.090
 MGR  C24  N3    single    1.451  0.020  1.451
 MGR  C24  H241  single    0.970  0.020  1.090
 MGR  C24  H242  single    0.970  0.020  1.090
 MGR  C24  H243  single    0.970  0.020  1.090
 MGR  C25  N3    single    1.451  0.020  1.451
 MGR  C25  H251  single    0.970  0.020  1.090
 MGR  C25  H252  single    0.970  0.020  1.090
 MGR  C25  H253  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 MGR  C14   C1   C8    122.30  3.000
 MGR  C14   C1   C2    118.93  3.000
 MGR  C8    C1   C2    118.77  3.000
 MGR  C7    C2   C3    119.11  3.000
 MGR  C7    C2   C1    120.52  3.000
 MGR  C3    C2   C1    120.37  3.000
 MGR  H31   C3   C4    119.90  3.000
 MGR  H31   C3   C2    119.71  3.000
 MGR  C4    C3   C2    120.36  3.000
 MGR  H41   C4   C5    120.16  3.000
 MGR  H41   C4   C3    119.81  3.000
 MGR  C5    C4   C3    120.03  3.000
 MGR  H51   C5   C6    119.92  3.000
 MGR  H51   C5   C4    119.99  3.000
 MGR  C6    C5   C4    120.10  3.000
 MGR  H61   C6   C7    119.83  3.000
 MGR  H61   C6   C5    120.12  3.000
 MGR  C7    C6   C5    120.05  3.000
 MGR  H71   C7   C6    119.93  3.000
 MGR  H71   C7   C2    119.70  3.000
 MGR  C6    C7   C2    120.34  3.000
 MGR  C13   C8   C9    116.56  3.000
 MGR  C13   C8   C1    122.14  3.000
 MGR  C9    C8   C1    121.29  3.000
 MGR  H91   C9   C10   118.28  3.000
 MGR  H91   C9   C8    119.54  3.000
 MGR  C10   C9   C8    122.09  3.000
 MGR  H101  C10  C11   120.56  3.000
 MGR  H101  C10  C9    118.46  3.000
 MGR  C11   C10  C9    120.97  3.000
 MGR  N2    C11  C12   121.38  3.000
 MGR  N2    C11  C10   121.33  3.000
 MGR  C12   C11  C10   117.28  3.000
 MGR  H121  C12  C13   118.47  3.000
 MGR  H121  C12  C11   120.54  3.000
 MGR  C13   C12  C11   120.96  3.000
 MGR  H131  C13  C12   118.29  3.000
 MGR  H131  C13  C8    119.48  3.000
 MGR  C12   C13  C8    122.09  3.000
 MGR  C19   C14  C15   116.61  3.000
 MGR  C19   C14  C1    122.05  3.000
 MGR  C15   C14  C1    121.33  3.000
 MGR  H151  C15  C16   118.30  3.000
 MGR  H151  C15  C14   119.58  3.000
 MGR  C16   C15  C14   122.03  3.000
 MGR  H161  C16  C17   120.48  3.000
 MGR  H161  C16  C15   118.54  3.000
 MGR  C17   C16  C15   120.98  3.000
 MGR  N3    C17  C18   121.34  3.000
 MGR  N3    C17  C16   121.35  3.000
 MGR  C18   C17  C16   117.31  3.000
 MGR  H181  C18  C19   118.55  3.000
 MGR  H181  C18  C17   120.49  3.000
 MGR  C19   C18  C17   120.94  3.000
 MGR  H191  C19  C18   118.37  3.000
 MGR  H191  C19  C14   119.42  3.000
 MGR  C18   C19  C14   122.07  3.000
 MGR  H223  C22  H222  108.44  3.000
 MGR  H223  C22  H221  107.89  3.000
 MGR  H222  C22  H221  108.01  3.000
 MGR  H223  C22  N2    111.49  3.000
 MGR  H222  C22  N2    111.63  3.000
 MGR  H221  C22  N2    109.24  3.000
 MGR  H233  C23  H232  108.45  3.000
 MGR  H233  C23  H231  107.93  3.000
 MGR  H232  C23  H231  107.96  3.000
 MGR  H233  C23  N2    111.50  3.000
 MGR  H232  C23  N2    111.65  3.000
 MGR  H231  C23  N2    109.21  3.000
 MGR  H243  C24  H242  107.98  3.000
 MGR  H243  C24  H241  108.43  3.000
 MGR  H242  C24  H241  107.87  3.000
 MGR  H243  C24  N3    111.65  3.000
 MGR  H242  C24  N3    109.18  3.000
 MGR  H241  C24  N3    111.60  3.000
 MGR  H253  C25  H252  107.98  3.000
 MGR  H253  C25  H251  108.46  3.000
 MGR  H252  C25  H251  107.92  3.000
 MGR  H253  C25  N3    111.70  3.000
 MGR  H252  C25  N3    109.19  3.000
 MGR  H251  C25  N3    111.46  3.000
 MGR  C23   N2   C22   119.01  3.000
 MGR  C23   N2   C11   120.53  3.000
 MGR  C22   N2   C11   120.46  3.000
 MGR  C25   N3   C24   119.00  3.000
 MGR  C25   N3   C17   120.49  3.000
 MGR  C24   N3   C17   120.51  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 MGR  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 MGR  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 MGR  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 MGR  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 MGR  CONST_05  C7    C2   C3   C4     0.00   0.0  0
 MGR  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 MGR  CONST_07  C11   C10  C9   C8     0.00   0.0  0
 MGR  CONST_08  C11   C12  C13  C8     0.00   0.0  0
 MGR  CONST_09  C12   C13  C8   C9     0.00   0.0  0
 MGR  CONST_10  C12   C11  C10  C9     0.00   0.0  0
 MGR  CONST_11  C13   C8   C9   C10    0.00   0.0  0
 MGR  CONST_12  C13   C12  C11  C10    0.00   0.0  0
 MGR  CONST_13  C4    C3   C2   C1   180.00   0.0  0
 MGR  CONST_14  C6    C7   C2   C1   180.00   0.0  0
 MGR  CONST_15  C10   C9   C8   C1   180.00   0.0  0
 MGR  CONST_16  C12   C13  C8   C1   180.00   0.0  0
 MGR  CONST_17  N2    C11  C10  C9   180.00   0.0  0
 MGR  CONST_18  N2    C11  C12  C13  180.00   0.0  0
 MGR  CONST_19  H41   C4   C3   C2   180.00   0.0  0
 MGR  CONST_20  H61   C6   C7   C2   180.00   0.0  0
 MGR  CONST_21  H71   C7   C2   C3   180.00   0.0  0
 MGR  CONST_22  H51   C5   C4   C3   180.00   0.0  0
 MGR  CONST_23  H31   C3   C4   C5   180.00   0.0  0
 MGR  CONST_24  H101  C10  C9   C8   180.00   0.0  0
 MGR  CONST_25  H121  C12  C13  C8   180.00   0.0  0
 MGR  CONST_26  H131  C13  C8   C9   180.00   0.0  0
 MGR  CONST_27  H91   C9   C10  C11  180.00   0.0  0
 MGR  CONST_28  C22   N2   C11  C10    0.00   0.0  0
 MGR  CONST_29  C23   N2   C11  C10  180.00   0.0  0
 MGR  CONST_30  C22   N2   C11  C12  180.00   0.0  0
 MGR  CONST_31  C23   N2   C11  C12    0.00   0.0  0
 MGR  Var_01    C9    C8   C1   C2   -27.50  30.0  2
 MGR  Var_02    C15   C14  C1   C2   -27.58  30.0  2
 MGR  Var_03    C8    C1   C2   C3   -44.50  30.0  3
 MGR  Var_04    C24   N3   C17  C16    1.32  30.0  2
 MGR  Var_05    H221  C22  N2   C11  176.90  30.0  3
 MGR  Var_06    H231  C23  N2   C11  177.19  30.0  3
 MGR  Var_07    H241  C24  N3   C17   59.34  30.0  3
 MGR  Var_08    H251  C25  N3   C17   57.33  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MGR  plan-1  C1    0.020
 MGR  plan-1  C2    0.020
 MGR  plan-1  C3    0.020
 MGR  plan-1  C4    0.020
 MGR  plan-1  C5    0.020
 MGR  plan-1  C6    0.020
 MGR  plan-1  C7    0.020
 MGR  plan-1  H31   0.020
 MGR  plan-1  H41   0.020
 MGR  plan-1  H51   0.020
 MGR  plan-1  H61   0.020
 MGR  plan-1  H71   0.020
 MGR  plan-2  C1    0.020
 MGR  plan-2  C8    0.020
 MGR  plan-2  C9    0.020
 MGR  plan-2  C10   0.020
 MGR  plan-2  C11   0.020
 MGR  plan-2  C12   0.020
 MGR  plan-2  C13   0.020
 MGR  plan-2  N2    0.020
 MGR  plan-2  H91   0.020
 MGR  plan-2  H101  0.020
 MGR  plan-2  H121  0.020
 MGR  plan-2  H131  0.020
 MGR  plan-3  C1    0.020
 MGR  plan-3  C14   0.020
 MGR  plan-3  C15   0.020
 MGR  plan-3  C16   0.020
 MGR  plan-3  C17   0.020
 MGR  plan-3  C18   0.020
 MGR  plan-3  C19   0.020
 MGR  plan-3  N3    0.020
 MGR  plan-3  H151  0.020
 MGR  plan-3  H161  0.020
 MGR  plan-3  H181  0.020
 MGR  plan-3  H191  0.020
 MGR  plan-4  C11   0.020
 MGR  plan-4  C22   0.020
 MGR  plan-4  C23   0.020
 MGR  plan-4  N2    0.020

